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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9800 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi
2013-04-25 21:12:16 +00:00
parent 10e4e06b12
commit 7903b26787
1 changed files with 1 additions and 1 deletions
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src/KSPACE/pppm.cpp
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@ -1174,7 +1174,7 @@ double PPPM::final_accuracy()
bigint natoms = atom->natoms;
double df_kspace = compute_df_kspace();
double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab);
double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd);
double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +